tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H32N8O4 — CID 58026642

IUPACtert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1
InChIInChI=1S/C34H32N8O4/c1-34(2,3)46-33(45)42-25(18-22-20-12-7-8-14-23(20)37-27(22)28(42)19-10-5-4-6-11-19)30(44)41-32-38-24-15-9-13-21(26(24)39-32)29(43)40-31-35-16-17-36-31/h4-17,25,28,37H,18H2,1-3H3,(H2,35,36,40,43)(H2,38,39,41,44)/t25-,28?/m0/s1
InChIKeyWSNFZXSPSXATIB-ALLRNTDFSA-N
MW616.68 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 58026642) has the molecular formula C34H32N8O4 and a molecular weight of 616.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID58026642
Molecular FormulaC34H32N8O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Nametert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1
InChIInChI=1S/C34H32N8O4/c1-34(2,3)46-33(45)42-25(18-22-20-12-7-8-14-23(20)37-27(22)28(42)19-10-5-4-6-11-19)30(44)41-32-38-24-15-9-13-21(26(24)39-32)29(43)40-31-35-16-17-36-31/h4-17,25,28,37H,18H2,1-3H3,(H2,35,36,40,43)(H2,38,39,41,44)/t25-,28?/m0/s1
InChIKeyWSNFZXSPSXATIB-ALLRNTDFSA-N
XLogP5.91
TPSA160.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 58026642) is tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)c2[nH]c3ccccc3c2C[C@H]1C(=O)Nc1nc2c(C(=O)Nc3ncc[nH]3)cccc2[nH]1.
What is the InChIKey of tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is WSNFZXSPSXATIB-ALLRNTDFSA-N. The full InChI is InChI=1S/C34H32N8O4/c1-34(2,3)46-33(45)42-25(18-22-20-12-7-8-14-23(20)37-27(22)28(42)19-10-5-4-6-11-19)30(44)41-32-38-24-15-9-13-21(26(24)39-32)29(43)40-31-35-16-17-36-31/h4-17,25,28,37H,18H2,1-3H3,(H2,35,36,40,43)(H2,38,39,41,44)/t25-,28?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 616.68 g/mol, XLogP of 5.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 58026642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).